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	hartrees
Energy at 0K	-245.135994
Energy at 298.15K
HF Energy	-245.135994
Nuclear repulsion energy	124.865722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3164	2.69
2	A'	3072	3072	1.07
3	A'	1487	1487	10.42
4	A'	1422	1422	29.01
5	A'	1395	1395	70.09
6	A'	1133	1133	0.56
7	A'	916	916	13.23
8	A'	651	651	16.32
9	A'	606	606	4.69
10	A"	3195	3195	0.83
11	A"	1615	1615	289.65
12	A"	1475	1475	47.44
13	A"	1109	1109	13.02
14	A"	464	464	0.66
15	A"	27	27	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.326	0.000
N2	-0.010	0.175	0.000
H3	1.046	-1.627	0.000
H4	-0.493	-1.663	0.905
H5	-0.493	-1.663	-0.905
O6	0.000	0.731	-1.087
O7	0.000	0.731	1.087

	C1	N2	H3	H4	H5	O6	O7
C1		1.5010	1.0882	1.0844	1.0844	2.3267	2.3267
N2	1.5010		2.0881	2.1045	2.1045	1.2212	1.2212
H3	1.0882	2.0881		1.7860	1.7860	2.7990	2.7990
H4	1.0844	2.1045	1.7860		1.8104	3.1530	2.4505
H5	1.0844	2.1045	1.7860	1.8104		2.4505	3.1530
O6	2.3267	1.2212	2.7990	3.1530	2.4505		2.1745
O7	2.3267	1.2212	2.7990	2.4505	3.1530	2.1745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.084	C1	N2	O7	117.084
N2	C1	H3	106.410	N2	C1	H4	107.890
N2	C1	H5	107.890	H3	C1	H4	110.584
H3	C1	H5	110.584	H4	C1	H5	113.179
O6	N2	O7	125.815

All results from a given calculation for CH₃NO₂ (Methane, nitro-)

using model chemistry: TPSSh/cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.403
2	N	0.337
3	H	0.200
4	H	0.195
5	H	0.195
6	O	-0.263
7	O	-0.263

	x	y	z	Total
	0.026	-3.472	0.000	3.472
CHELPG
AIM
ESP

	x	y	z
x	3.215	-0.031	0.000
y	-0.031	4.850	0.000
z	0.000	0.000	5.448

<r²>	64.156
(<r²>)^1/2	8.010

All results from a given calculation for CH3NO2 (Methane, nitro-)

using model chemistry: TPSSh/cc-pVQZ

States and conformations

All results from a given calculation for CH₃NO₂ (Methane, nitro-)